CID 210211

21133-81-3

Structural Information

Molecular Formula

C₁₂H₁₇BrO₂

SMILES

CC(C)(CC(C)(C1=CC=C(C=C1)Br)O)O

InChI

InChI=1S/C12H17BrO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3

InChIKey

VVNFRLVEGCQIMB-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-4-methylpentane-2,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.0412 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.04848	157.6
[M+Na]+	295.03042	167.6
[M-H]-	271.03392	161.3
[M+NH4]+	290.07502	176.6
[M+K]+	311.00436	155.9
[M+H-H2O]+	255.03846	158.5
[M+HCOO]-	317.03940	173.1
[M+CH3COO]-	331.05505	191.2
[M+Na-2H]-	293.01587	164.6
[M]+	272.04065	175.5
[M]-	272.04175	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe